MMsINC Database Search


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MMsINC code: MMs00665921

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O=C(N1CCC(CC1)C(=O)NC(C)c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H23N3O4/c1-15(16-5-3-2-4-6-16)22-20(25)17-11-13-23(14-12-17)21(26)18-7-9-19(10-8-18)24(27)28/h2-10,15,17H,11-14H2,1H3,(H,22,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1978 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -4.79179	SlogP: 3.4199	Reactive groups: 0

Topological Properties
Globularity: 0.0708597	Sterimol/B1: 3.1413	Sterimol/B2: 3.7381	Sterimol/B3: 4.00425
Sterimol/B4: 7.4637	Sterimol/L: 16.6371

Surface and Volume Properties
Accessible surface: 655.326	Positive charged surface: 364.162	Negative charged surface: 291.164	Volume: 361
Hydrophobic surface: 495.657	Hydrophilic surface: 159.669

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.